4-[2-azanyl-6-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-3,5-dicyano-pyridin-4-yl]benzoic acid

Systemtic Name: 4-[2-azanyl-6-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-3,5-dicyano-pyridin-4-yl]benzoic acid Openeye Name: 4-[2-amino-6-(2-amino-2-oxo-ethyl)sulfanyl-3,5-dicyano-4-pyridyl]benzoic acid CAS Name: 4-[2-amino-6-[(2-amino-2-oxoethyl)thio]-3,5-dicyano-4-pyridinyl]benzoic acid IUPAC Name: 4-[2-amino-6-(2-amino-2-oxoethyl)sulfanyl-3,5-dicyanopyridin-4-yl]benzoic acid Traditional Name: 4-[2-amino-6-[(2-amino-2-keto-ethyl)thio]-3,5-dicyano-4-pyridyl]benzoic acid Formula: C16H11N5O3S MolecularWeight: 353.35524

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC(=O)N)N)C#N)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC(=O)N)N)C#N)C(=O)O

InChI

InChI=1S/C16H11N5O3S/c17-5-10-13(8-1-3-9(4-2-8)16(23)24)11(6-18)15(21-14(10)20)25-7-12(19)22/h1-4H,7H2,(H2,19,22)(H2,20,21)(H,23,24)